[
  {
    "molid": "mol15450",
    "smiles": "O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCN1CCOCC1",
        "std_free_energy": -4.454825401306152,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCC[NH+]1CCOCC1",
        "std_free_energy": -8.561369895935059,
        "relative_population": 0.9697357864259059
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3999996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.39999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]